(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide

C17H19F3N4O — CID 166430355

IUPAC(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESC#CCCC1(CCNC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)N=N1
InChIInChI=1S/C17H19F3N4O/c1-2-3-4-17(23-24-17)5-6-22-16(25)9-12(21)7-11-8-14(19)15(20)10-13(11)18/h1,8,10,12H,3-7,9,21H2,(H,22,25)/t12-/m1/s1
InChIKeyNTCYILAUXDWLEG-GFCCVEGCSA-N
MW352.36 g/mol
LogP2.45
Rot. Bonds9

About (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide

(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide (PubChem CID 166430355) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide
PubChem CID166430355
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide
SMILESC#CCCC1(CCNC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)N=N1
InChIInChI=1S/C17H19F3N4O/c1-2-3-4-17(23-24-17)5-6-22-16(25)9-12(21)7-11-8-14(19)15(20)10-13(11)18/h1,8,10,12H,3-7,9,21H2,(H,22,25)/t12-/m1/s1
InChIKeyNTCYILAUXDWLEG-GFCCVEGCSA-N
XLogP2.45
TPSA79.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(2-ethoxyphenyl)propanamide
CID 166430328
N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 166416382
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)butanamide
CID 169187552
(2S)-2-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3,3-diphenylpropanamide
CID 170459500
2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
(3R)-3-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-4-(2,4,5-trifluorophenyl)butanamide
CID 154868302
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-methyl-5-phenyl-1,2,4-triazol-3-yl)acetamide
CID 166416650
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[6-oxo-3-(trifluoromethyl)piperidin-3-yl]acetamide
CID 146152654
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2-methyl-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetamide
CID 167857088

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide (CID 166430355) is (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide is C#CCCC1(CCNC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)N=N1.
What is the InChIKey of (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide?
The InChIKey is NTCYILAUXDWLEG-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19F3N4O/c1-2-3-4-17(23-24-17)5-6-22-16(25)9-12(21)7-11-8-14(19)15(20)10-13(11)18/h1,8,10,12H,3-7,9,21H2,(H,22,25)/t12-/m1/s1.
What are the key properties of (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide?
(3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide has a molecular weight of 352.36 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2,4,5-trifluorophenyl)butanamide is sourced from PubChem (CID 166430355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).